3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol

C36H45N7O4 — CID 178026112

About 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol

3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 178026112) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol
• PubChem CID: 178026112
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol
• SMILES: CC(C)c1cnc(NC2CCN(c3ccc(CN4CCC(O)C4)cc3)CC2)nc1.O=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H33N5O.C13H12N2O3/c1-17(2)19-13-24-23(25-14-19)26-20-7-11-28(12-8-20)21-5-3-18(4-6-21)15-27-10-9-22(29)16-27;16-11-6-5-10(12(17)14-11)15-7-8-3-1-2-4-9(8)13(15)18/h3-6,13-14,17,20,22,29H,7-12,15-16H2,1-2H3,(H,24,25,26);1-4,10H,5-7H2,(H,14,16,17)
• InChIKey: DLBLCHBAKUOGDT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol?

The IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol (CID 178026112) is 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol is CC(C)c1cnc(NC2CCN(c3ccc(CN4CCC(O)C4)cc3)CC2)nc1.O=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1.

What is the InChIKey of 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol?

The InChIKey is DLBLCHBAKUOGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.C13H12N2O3/c1-17(2)19-13-24-23(25-14-19)26-20-7-11-28(12-8-20)21-5-3-18(4-6-21)15-27-10-9-22(29)16-27;16-11-6-5-10(12(17)14-11)15-7-8-3-1-2-4-9(8)13(15)18/h3-6,13-14,17,20,22,29H,7-12,15-16H2,1-2H3,(H,24,25,26);1-4,10H,5-7H2,(H,14,16,17).

What are the key properties of 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol?

3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 639.80 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;1-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 178026112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).